.Version 9.11.2 of ANADDB .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ANADDB comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h08 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipqua 1 quadqu 1 nsphere -1 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 11 7 7 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 ================================================================================ read the DDB information and perform some checks ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 8.2819417 0.0000000 0.0000000 G(1)= 0.1207446 0.0000000 0.0000000 R(2)= 0.0000000 12.6669442 0.0000000 G(2)= 0.0000000 0.0789456 0.0000000 R(3)= 0.0000000 0.0000000 13.1661201 G(3)= 0.0000000 0.0000000 0.0759525 Unit cell volume ucvol= 1.3812168E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 Ca 2) 0.5000000 0.5000000 0.5000000 Ca 3) 0.0000000 0.2745558 0.3299533 Br 4) 0.0000000 0.7254442 0.6700467 Br 5) 0.5000000 0.7745558 0.1700467 Br 6) 0.5000000 0.2254442 0.8299533 Br DDB file with 280 blocks has been read. ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 0.000184 0.000000 1 2 0.000000 0.000000 1 3 0.000000 0.000000 2 1 0.000000 0.000000 2 2 -0.002374 0.000000 2 3 0.000000 0.000000 3 1 -0.000000 0.000000 3 2 0.000000 0.000000 3 3 0.001180 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 2.605961E+00 0.000000E+00 0.000000E+00 1 2 -4.700884E-22 2.305136E+00 1.254296E-01 1 3 -3.618124E-21 2.857279E-01 2.384914E+00 2 1 2.605961E+00 0.000000E+00 0.000000E+00 2 2 -6.111148E-21 2.305136E+00 -1.254296E-01 2 3 -9.045311E-21 -2.857279E-01 2.384914E+00 3 1 -1.302980E+00 0.000000E+00 0.000000E+00 3 2 5.170972E-21 -1.152568E+00 -5.966194E-01 3 3 -9.045311E-22 -5.822906E-01 -1.192457E+00 4 1 -1.302980E+00 0.000000E+00 0.000000E+00 4 2 5.170972E-21 -1.152568E+00 -5.966194E-01 4 3 -9.045311E-22 -5.822906E-01 -1.192457E+00 5 1 -1.302980E+00 0.000000E+00 0.000000E+00 5 2 -1.880353E-21 -1.152568E+00 5.966194E-01 5 3 7.236249E-21 5.822906E-01 -1.192457E+00 6 1 -1.302980E+00 0.000000E+00 0.000000E+00 6 2 -1.880353E-21 -1.152568E+00 5.966194E-01 6 3 7.236249E-21 5.822906E-01 -1.192457E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.306 and twall 0.313 sec Homogeneous q point set in the B.Z. Grid q points : 539 greater than 80, so only write 20 of them 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 9.09090909E-02 0.00000000E+00 0.00000000E+00 3) 1.81818182E-01 0.00000000E+00 0.00000000E+00 4) 2.72727273E-01 0.00000000E+00 0.00000000E+00 5) 3.63636364E-01 0.00000000E+00 0.00000000E+00 6) 4.54545455E-01 0.00000000E+00 0.00000000E+00 7) -4.54545455E-01 0.00000000E+00 0.00000000E+00 8) -3.63636364E-01 0.00000000E+00 0.00000000E+00 9) -2.72727273E-01 0.00000000E+00 0.00000000E+00 10) -1.81818182E-01 0.00000000E+00 0.00000000E+00 11) -9.09090909E-02 0.00000000E+00 0.00000000E+00 12) 0.00000000E+00 1.42857143E-01 0.00000000E+00 13) 9.09090909E-02 1.42857143E-01 0.00000000E+00 14) 1.81818182E-01 1.42857143E-01 0.00000000E+00 15) 2.72727273E-01 1.42857143E-01 0.00000000E+00 16) 3.63636364E-01 1.42857143E-01 0.00000000E+00 17) 4.54545455E-01 1.42857143E-01 0.00000000E+00 18) -4.54545455E-01 1.42857143E-01 0.00000000E+00 19) -3.63636364E-01 1.42857143E-01 0.00000000E+00 20) -2.72727273E-01 1.42857143E-01 0.00000000E+00 The interatomic forces have been obtained Apply cutoff on IFCs. Using bisection algorithm to find initial guess for nsphere. Maximum nuber of atom-centered spheres: 6150 Using Lebedev-Laikov grid with npts: 434, qrad: 0.010 : Average difference between ab-initio frequencies and frequencies with cutoff. num_negw: Number of negative freqs detected in small sphere around Gamma. min_negw: Min negative frequency on the small sphere. rifcsph: Effective cutoff radius corresponding to nsphere. nsphere [meV] num_negw min_negw[meV] rifcsph - 3075 2.5051E-02 282 -2.8190E-01 5.5290E+01 - 1537 6.5883E-02 0 0.0000E+00 4.3733E+01 - 2306 3.7728E-02 171 -2.5578E-01 5.0099E+01 - 1921 5.1597E-02 111 -2.0323E-01 4.7273E+01 - 1729 6.1801E-02 35 -9.6794E-02 4.5546E+01 - 1633 6.0136E-02 15 -4.8196E-02 4.4665E+01 - 1585 6.1283E-02 0 0.0000E+00 4.4187E+01 - 1609 5.7646E-02 15 -5.9295E-02 4.4470E+01 - 1597 5.7610E-02 15 -5.4239E-02 4.4314E+01 - 1591 5.7683E-02 15 -5.2484E-02 4.4314E+01 - 1588 5.9438E-02 3 -1.2587E-02 4.4187E+01 - 1586 6.0651E-02 0 0.0000E+00 4.4187E+01 - 1587 6.0031E-02 0 0.0000E+00 4.4187E+01 - - Proc. 0 individual time (sec): cpu= 79.3 wall= 79.5 ================================================================================ +Total cpu time 79.302 and wall time 79.484 sec anaddb : the run completed succesfully.